1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one

C12H12F3NO — CID 171519946

IUPAC1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1=CCC(F)=CC(F)=C1F
InChIInChI=1S/C12H12F3NO/c13-9-4-3-8(12(15)10(14)6-9)7-16-5-1-2-11(16)17/h3,6H,1-2,4-5,7H2
InChIKeyDFGIZRSMMMHLRI-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.94
Rot. Bonds2

About 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one

1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one (PubChem CID 171519946) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one
PubChem CID171519946
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1=CCC(F)=CC(F)=C1F
InChIInChI=1S/C12H12F3NO/c13-9-4-3-8(12(15)10(14)6-9)7-16-5-1-2-11(16)17/h3,6H,1-2,4-5,7H2
InChIKeyDFGIZRSMMMHLRI-UHFFFAOYSA-N
XLogP2.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one (CID 171519946) is 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one is O=C1CCCN1CC1=CCC(F)=CC(F)=C1F.
What is the InChIKey of 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one?
The InChIKey is DFGIZRSMMMHLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-9-4-3-8(12(15)10(14)6-9)7-16-5-1-2-11(16)17/h3,6H,1-2,4-5,7H2.
What are the key properties of 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one?
1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one has a molecular weight of 243.23 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6,7-trifluorocyclohepta-1,4,6-trien-1-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 171519946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).